max_flow_cli.FlowConfig Class Reference

Static Public Attributes
str	trajectory_path = ""
str	file_format = "lammps-dump-text"
dict	atom_type_map = field(default_factory=dict)
list	backbone_atoms = field(default_factory=lambda: ["Si", "O"])
list	flow_atoms = field(default_factory=lambda: ["Na"])
int	frame_start = 0
int	frame_end = None
int	frame_step = 1
float	grid_spacing = 0.3
float	fat = 1.0
int	reeb_stride = 2
int	stride = 20
bool	periodic = True
bool	common_backbone = True
bool	apply_frechet_mean = False
bool	print_mean_stucture = False
tuple	repeat = (1, 1, 1)
str	output_csv = "flow_results.csv"
bool	verbose = False
bool	save_reeb_backbone = False
bool	radii_figures = False

Detailed Description

All parameters for one max-flow run, loaded from YAML.

Member Data Documentation

apply_frechet_mean

bool max_flow_cli.FlowConfig.apply_frechet_mean = False

static

atom_type_map

dict max_flow_cli.FlowConfig.atom_type_map = field(default_factory=dict)

static

backbone_atoms

list max_flow_cli.FlowConfig.backbone_atoms = field(default_factory=lambda: ["Si", "O"])

static

common_backbone

bool max_flow_cli.FlowConfig.common_backbone = True

static

fat

float max_flow_cli.FlowConfig.fat = 1.0

static

file_format

str max_flow_cli.FlowConfig.file_format = "lammps-dump-text"

static

flow_atoms

list max_flow_cli.FlowConfig.flow_atoms = field(default_factory=lambda: ["Na"])

static

frame_end

int max_flow_cli.FlowConfig.frame_end = None

static

frame_start

int max_flow_cli.FlowConfig.frame_start = 0

static

frame_step

int max_flow_cli.FlowConfig.frame_step = 1

static

grid_spacing

float max_flow_cli.FlowConfig.grid_spacing = 0.3

static

output_csv

str max_flow_cli.FlowConfig.output_csv = "flow_results.csv"

static

periodic

bool max_flow_cli.FlowConfig.periodic = True

static

print_mean_stucture

bool max_flow_cli.FlowConfig.print_mean_stucture = False

static

radii_figures

bool max_flow_cli.FlowConfig.radii_figures = False

static

reeb_stride

int max_flow_cli.FlowConfig.reeb_stride = 2

static

repeat

tuple max_flow_cli.FlowConfig.repeat = (1, 1, 1)

static

save_reeb_backbone

bool max_flow_cli.FlowConfig.save_reeb_backbone = False

static

stride

int max_flow_cli.FlowConfig.stride = 20

static

trajectory_path

str max_flow_cli.FlowConfig.trajectory_path = ""

static

verbose

bool max_flow_cli.FlowConfig.verbose = False

static

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The documentation for this class was generated from the following file:

• src/max_flow_cli.py